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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7247 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-12-01 00:19:01 +00:00
parent 68ddd409e1
commit f823c6e4fc
13 changed files with 515 additions and 37 deletions
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98
src/compute_pair_local.cpp
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@ -13,6 +13,7 @@
#include "math.h"
#include "string.h"
#include "stdlib.h"
#include "compute_pair_local.h"
#include "atom.h"
#include "update.h"
@ -29,6 +30,8 @@ using namespace LAMMPS_NS;
#define DELTA 10000
enum{DIST,ENG,FORCE,FX,FY,FZ,PN};
/* ---------------------------------------------------------------------- */
ComputePairLocal::ComputePairLocal(LAMMPS *lmp, int narg, char **arg) :
@ -41,18 +44,32 @@ ComputePairLocal::ComputePairLocal(LAMMPS *lmp, int narg, char **arg) :
if (nvalues == 1) size_local_cols = 0;
else size_local_cols = nvalues;
dflag = eflag = fflag = -1;
nvalues = 0;
pstyle = new int[nvalues];
pindex = new int[nvalues];
int i;
nvalues = 0;
for (int iarg = 3; iarg < narg; iarg++) {
i = iarg-3;
if (strcmp(arg[iarg],"dist") == 0) dflag = nvalues++;
else if (strcmp(arg[iarg],"eng") == 0) eflag = nvalues++;
else if (strcmp(arg[iarg],"force") == 0) fflag = nvalues++;
else error->all(FLERR,"Invalid keyword in compute pair/local command");
if (strcmp(arg[iarg],"dist") == 0) pstyle[nvalues++] = DIST;
else if (strcmp(arg[iarg],"eng") == 0) pstyle[nvalues++] = ENG;
else if (strcmp(arg[iarg],"force") == 0) pstyle[nvalues++] = FORCE;
else if (strcmp(arg[iarg],"fx") == 0) pstyle[nvalues++] = FX;
else if (strcmp(arg[iarg],"fy") == 0) pstyle[nvalues++] = FY;
else if (strcmp(arg[iarg],"fz") == 0) pstyle[nvalues++] = FZ;
else if (arg[iarg][0] == 'p') {
int n = atoi(&arg[iarg][1]);
if (n <= 0) error->all(FLERR,
"Invalid keyword in compute pair/local command");
pstyle[nvalues] = PN;
pindex[nvalues++] = n-1;
} else error->all(FLERR,"Invalid keyword in compute pair/local command");
}
// set singleflag if need to call pair->single()
singleflag = 0;
for (int i = 0; i < nvalues; i++)
if (pstyle[i] != DIST) singleflag = 1;
nmax = 0;
vector = NULL;
array = NULL;
@ -64,17 +81,24 @@ ComputePairLocal::~ComputePairLocal()
{
memory->destroy(vector);
memory->destroy(array);
delete [] pstyle;
delete [] pindex;
}
/* ---------------------------------------------------------------------- */
void ComputePairLocal::init()
{
if (force->pair == NULL)
if (singleflag && force->pair == NULL)
error->all(FLERR,"No pair style is defined for compute pair/local");
if (force->pair->single_enable == 0)
if (singleflag && force->pair->single_enable == 0)
error->all(FLERR,"Pair style does not support compute pair/local");
for (int i = 0; i < nvalues; i++)
if (pstyle[i] == PN && pindex[i] >= force->pair->single_extra)
error->all(FLERR,"Pair style does not have single field"
" requested by compute pair/local");
// need an occasional half neighbor list
int irequest = neighbor->request((void *) this);
@ -101,7 +125,7 @@ void ComputePairLocal::compute_local()
ncount = compute_pairs(0);
if (ncount > nmax) reallocate(ncount);
size_local_rows = ncount;
ncount = compute_pairs(1);
compute_pairs(1);
}
/* ----------------------------------------------------------------------
@ -117,7 +141,7 @@ int ComputePairLocal::compute_pairs(int flag)
double xtmp,ytmp,ztmp,delx,dely,delz;
double rsq,eng,fpair,factor_coul,factor_lj;
int *ilist,*jlist,*numneigh,**firstneigh;
double *dbuf,*ebuf,*fbuf;
double *ptr;
double **x = atom->x;
int *type = atom->type;
@ -138,23 +162,13 @@ int ComputePairLocal::compute_pairs(int flag)
// loop over neighbors of my atoms
// skip if I or J are not in group
if (flag) {
if (nvalues == 1) {
if (dflag >= 0) dbuf = vector;
if (eflag >= 0) ebuf = vector;
if (fflag >= 0) fbuf = vector;
} else {
if (dflag >= 0) dbuf = &array[0][dflag];
if (eflag >= 0) ebuf = &array[0][eflag];
if (fflag >= 0) fbuf = &array[0][fflag];
}
}
// for flag = 0, just count pair interactions within force cutoff
// for flag = 1, calculate requested output fields
Pair *pair = force->pair;
double **cutsq = force->pair->cutsq;
m = n = 0;
m = 0;
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
if (!(mask[i] & groupbit)) continue;
@ -183,13 +197,37 @@ int ComputePairLocal::compute_pairs(int flag)
if (rsq >= cutsq[itype][jtype]) continue;
if (flag) {
if (dflag >= 0) dbuf[n] = sqrt(rsq);
if (eflag >= 0 || fflag >= 0) {
if (singleflag)
eng = pair->single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fpair);
if (eflag >= 0) ebuf[n] = eng;
if (fflag >= 0) fbuf[n] = sqrt(rsq)*fpair;
if (nvalues == 1) ptr = &vector[m];
else ptr = array[m];
for (n = 0; n < nvalues; n++) {
switch (pstyle[n]) {
case DIST:
ptr[n] = sqrt(rsq);
break;
case ENG:
ptr[n] = eng;
break;
case FORCE:
ptr[n] = sqrt(rsq)*fpair;
break;
case FX:
ptr[n] = delx*fpair;
break;
case FY:
ptr[n] = dely*fpair;
break;
case FZ:
ptr[n] = delz*fpair;
break;
case PN:
ptr[n] = pair->svector[pindex[n]];
break;
}
}
n += nvalues;
}
m++;